N-[(4-ethyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-fluoroaniline

C13H17FN4S — CID 865050

IUPACN-[(4-ethyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-fluoroaniline
SMILESCCSc1nnc(CNc2ccc(F)cc2)n1CC
InChIInChI=1S/C13H17FN4S/c1-3-18-12(16-17-13(18)19-4-2)9-15-11-7-5-10(14)6-8-11/h5-8,15H,3-4,9H2,1-2H3
InChIKeyBCQSZFAZKMDIDA-UHFFFAOYSA-N
MW280.37 g/mol
LogP3.16
Rot. Bonds6

About N-[(4-ethyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-fluoroaniline

N-[(4-ethyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-fluoroaniline (PubChem CID 865050) has the molecular formula C13H17FN4S and a molecular weight of 280.37 g/mol. Its IUPAC name is N-[(4-ethyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-fluoroaniline.

Molecular Properties

Compound NameN-[(4-ethyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-fluoroaniline
PubChem CID865050
Molecular FormulaC13H17FN4S
Molecular Weight280.37 g/mol
Exact Mass280.12
IUPAC NameN-[(4-ethyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-fluoroaniline
SMILESCCSc1nnc(CNc2ccc(F)cc2)n1CC
InChIInChI=1S/C13H17FN4S/c1-3-18-12(16-17-13(18)19-4-2)9-15-11-7-5-10(14)6-8-11/h5-8,15H,3-4,9H2,1-2H3
InChIKeyBCQSZFAZKMDIDA-UHFFFAOYSA-N
XLogP3.16
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-({4-ethyl-5-[(ethylthio)methyl]-4H-1,2,4-triazol-3-yl}thio)-N-(4-fluorophenyl)acetamide
CID 2231699
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide
CID 855140
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 2096590
2-({5-[(ethylthio)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}thio)-N-(5-fluoro-2-methylphenyl)acetamide
CID 2232920
2-[[5-[(3-Chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 3167409
4-fluoro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 3398336
{4-Ethyl-5-[(4-fluoro-phenylamino)-methyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-acetic acid cyclohexyl ester
CID 651617
2-(5-{[(4-Fluorophenyl)amino]methyl}-4-phenyl-1,2,4-triazol-3-ylthio)acetic ac id
CID 1151080
(4-Chloro-phenyl)-[4-methyl-5-(2-piperidin-1-yl-ethylsulfanyl)-4H-[1,2,4]triazol-3-ylmethyl]-amine
CID 1156390
2-[(5-cyclopropyl-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 857023
N-Cyclohexyl-2-[4-(4-fluoro-phenyl)-5-(methanesulfonylamino-methyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 645531
2-[4-Ethyl-5-(p-tolylamino-methyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 865845

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-fluoroaniline?
The IUPAC name of N-[(4-ethyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-fluoroaniline (CID 865050) is N-[(4-ethyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-fluoroaniline.
What is the SMILES notation for N-[(4-ethyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-fluoroaniline?
The canonical SMILES for N-[(4-ethyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-fluoroaniline is CCSc1nnc(CNc2ccc(F)cc2)n1CC.
What is the InChIKey of N-[(4-ethyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-fluoroaniline?
The InChIKey is BCQSZFAZKMDIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4S/c1-3-18-12(16-17-13(18)19-4-2)9-15-11-7-5-10(14)6-8-11/h5-8,15H,3-4,9H2,1-2H3.
What are the key properties of N-[(4-ethyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-fluoroaniline?
N-[(4-ethyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-fluoroaniline has a molecular weight of 280.37 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-fluoroaniline is sourced from PubChem (CID 865050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).